4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide

C12H19N3OS — CID 81052236

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(SC(C)CCO)cc(C)nc1C
InChIInChI=1S/C12H19N3OS/c1-7-6-10(17-8(2)4-5-16)11(12(13)14)9(3)15-7/h6,8,16H,4-5H2,1-3H3,(H3,13,14)
InChIKeyRJWMRLFMYLBETL-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.85
Rot. Bonds5

About 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide

4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide (PubChem CID 81052236) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
PubChem CID81052236
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(SC(C)CCO)cc(C)nc1C
InChIInChI=1S/C12H19N3OS/c1-7-6-10(17-8(2)4-5-16)11(12(13)14)9(3)15-7/h6,8,16H,4-5H2,1-3H3,(H3,13,14)
InChIKeyRJWMRLFMYLBETL-UHFFFAOYSA-N
XLogP1.85
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide (CID 81052236) is 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide is [H]/N=C(\N)c1c(SC(C)CCO)cc(C)nc1C.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
The InChIKey is RJWMRLFMYLBETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-7-6-10(17-8(2)4-5-16)11(12(13)14)9(3)15-7/h6,8,16H,4-5H2,1-3H3,(H3,13,14).
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide has a molecular weight of 253.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 81052236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).